64962685
  -OEChem-04262407183D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.2942    1.4138   -2.1713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.5680    0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -3.5118   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -0.4443    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -1.5011   -0.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -0.3882   -0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9782    0.5213   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    1.4573    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -1.9102    0.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5880    0.3702    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.3871   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.3845    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    0.1401    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.6902    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.3712   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    1.0001   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.1709    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.5492   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    0.3783    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    1.2384    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.8280    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.0906   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    1.1170   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    2.1126    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.3614   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -1.7989   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.8114    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -3.4367    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -2.3071    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.3705    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.1975    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.0690    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    2.9588   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    3.0740    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    1.7929   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.8153    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    2.2216   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.1409    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    1.6670    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
41
59
52
13
26
51
45
43
44
2
61
19
39
27
53
29
4
55
38
46
36
6
3
49
58
70
42
47
24
14
71
21
62
16
64
8
65
54
32
15
57
33
31
20
67
25
28
35
72
5
50
68
17
11
40
30
37
74
73
7
9
56
12
66
63
10
23
48
34
60
69
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
11 0.57
13 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
26 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 14 15 hydrophobe
6 13 16 17 18 19 20 rings
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
03DF407D00000001

> <PUBCHEM_MMFF94_ENERGY>
81.0452

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 17845637167998066490
10871710 139 17035870252437231196
11132069 177 18261117382847366189
11543360 7 14620793829525867704
121448 382 17844222203010164150
12403814 3 17750226066295596716
12670546 56 17168131365003652008
12788726 201 17835787969989875082
12892183 10 16660355983232819240
13140716 1 18413390917137198658
13583140 156 17168685519096172332
14178342 30 17458919132772481241
14787075 74 18341333404940493633
15219456 202 18261680255602132989
15309172 13 18412543232015184913
15342168 16 18413112783344149621
15375358 24 18040713620140290541
16945 1 18127702530032047519
18186145 218 18201727236471645356
19784866 34 18131628980422706064
204376 136 18341895216184151864
20600515 1 16805615780377889237
20645477 70 18196083344828947895
21524375 3 18336817680114044178
21731228 192 18335980951844408474
22079108 93 17917151705790241401
22182313 1 18126873653121131430
23402539 116 17749664194927151099
23419403 2 17196909990765039655
23557571 272 17531824428542086245
23559900 14 17314521326488681903
25 1 18272089391916412576
2748010 2 18269859621301484870
314173 85 11314299542964506944
350125 39 18053668259069208969
4340502 62 18342462534757538947
458136 41 18342748385804881150
474 4 18273216387050543344
5104073 3 18189062997603865433
621550 34 18335426716717253941
633830 44 17774455905194548269
7097593 13 17313375777718091160
7364860 26 18126284142857615478
77492 1 16844441627598100543
81228 2 17686881126907590690
81539 233 18410854326309621175
8272917 22 18057613075125153261
84936 31 18199189490509596487
90316 7 16443344243714063061
9862522 239 18262501684997956364
9925002 15 17687756351290925727

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
7.74
2.89
1.55
1.98
2.21
0.17
-6.72
-2.46
1.16
0.83
-0.24
0.21
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.561

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$